(2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C16H28O8 — CID 11302480

IUPAC(2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCOCO[C@@H]1/C=C/[C@H](OCOC)[C@@H](OCOC)CC(=O)O[C@H](C)C1
InChIInChI=1S/C16H28O8/c1-12-7-13(21-9-18-2)5-6-14(22-10-19-3)15(23-11-20-4)8-16(17)24-12/h5-6,12-15H,7-11H2,1-4H3/b6-5+/t12-,13-,14+,15+/m1/s1
InChIKeyDCPZKGPVAITOCT-FHSIOMNJSA-N
MW348.39 g/mol
LogP1.24
Rot. Bonds9

About (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 11302480) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID11302480
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name(2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCOCO[C@@H]1/C=C/[C@H](OCOC)[C@@H](OCOC)CC(=O)O[C@H](C)C1
InChIInChI=1S/C16H28O8/c1-12-7-13(21-9-18-2)5-6-14(22-10-19-3)15(23-11-20-4)8-16(17)24-12/h5-6,12-15H,7-11H2,1-4H3/b6-5+/t12-,13-,14+,15+/m1/s1
InChIKeyDCPZKGPVAITOCT-FHSIOMNJSA-N
XLogP1.24
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 10494450
2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
(2R,5S,6E,8R)-5,8-bis(methoxymethoxy)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 11098187
(E,3S,4S,7S,9R)-9-hydroxy-3,4,7-tris(methoxymethoxy)dec-5-enoic acid
CID 11474039
(5Z)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 21752995
4,7,8-Trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 53742413
[2-Methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate
CID 56983241
(7,8-Diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate
CID 57124641
[2-Methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate
CID 57150004
4,7,8-Triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 57271045
(6E,5S,8S,10R)-4,5,9,10-tetrahydro-5,8-bis(methoxymethoxy)-10-methyl-3H-oxecin-2 (8H)-one
CID 57327624

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 11302480) is (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is COCO[C@@H]1/C=C/[C@H](OCOC)[C@@H](OCOC)CC(=O)O[C@H](C)C1.
What is the InChIKey of (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is DCPZKGPVAITOCT-FHSIOMNJSA-N. The full InChI is InChI=1S/C16H28O8/c1-12-7-13(21-9-18-2)5-6-14(22-10-19-3)15(23-11-20-4)8-16(17)24-12/h5-6,12-15H,7-11H2,1-4H3/b6-5+/t12-,13-,14+,15+/m1/s1.
What are the key properties of (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 348.39 g/mol, XLogP of 1.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 11302480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).